cis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

C20H27NO5 — CID 70538529

IUPACcis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)=C[C@H]1C(C)(C)[C@]1(C(=O)O)[C@H](O)CN1C(=O)C2=C(CCCC2)C1=O
InChIInChI=1S/C20H27NO5/c1-11(2)9-14-19(3,4)20(14,18(25)26)15(22)10-21-16(23)12-7-5-6-8-13(12)17(21)24/h9,14-15,22H,5-8,10H2,1-4H3,(H,25,26)/t14-,15+,20-/m0/s1
InChIKeyFHLPEFMVLOHILF-MDOVXXIYSA-N
MW361.44 g/mol
LogP2.28
Rot. Bonds5

About cis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

cis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 70538529) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is cis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID70538529
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namecis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)=C[C@H]1C(C)(C)[C@]1(C(=O)O)[C@H](O)CN1C(=O)C2=C(CCCC2)C1=O
InChIInChI=1S/C20H27NO5/c1-11(2)9-14-19(3,4)20(14,18(25)26)15(22)10-21-16(23)12-7-5-6-8-13(12)17(21)24/h9,14-15,22H,5-8,10H2,1-4H3,(H,25,26)/t14-,15+,20-/m0/s1
InChIKeyFHLPEFMVLOHILF-MDOVXXIYSA-N
XLogP2.28
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (CID 70538529) is cis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is CC(C)=C[C@H]1C(C)(C)[C@]1(C(=O)O)[C@H](O)CN1C(=O)C2=C(CCCC2)C1=O.
What is the InChIKey of cis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is FHLPEFMVLOHILF-MDOVXXIYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-11(2)9-14-19(3,4)20(14,18(25)26)15(22)10-21-16(23)12-7-5-6-8-13(12)17(21)24/h9,14-15,22H,5-8,10H2,1-4H3,(H,25,26)/t14-,15+,20-/m0/s1.
What are the key properties of cis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
cis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1-[(1S)-2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-1-hydroxyethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70538529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).